Borkar, Vitthal T. published the artcileA novel ternary approach to quantitatively assess the reactivity of nitroaniline regioisomers by investigation of rapid iodination kinetics using hydrodynamic voltammetry, reduction propensities from polarography, and binding affinities from molecular docking simulations, Synthetic Route of 105752-04-3, the main research area is nitroaniline regioisomer iodination reaction mechanism kinetic study mol docking.
A novel ternary approach to assess the reactivity of nitroaniline regioisomers on a quant. scaffold has been manifested on the basis of three complementary tenets: kinetics, polarog., and mol. docking. Data from investigation of rapid iodination kinetics of nitroaniline regioisomers by hydrodynamic voltammetry in aqueous medium, reduction propensities of these regioisomers from polarog., and their binding affinities with hypoxanthine-guanine phophoribosyltransferase (HPRT1) from mol. docking simulations lead to inferences regarding their reactivity that agree in entirety. The exptl. determined magnitudes of the specific reaction rates, energies of activation, collision frequencies, entropies of activation from kinetic studies, and reduction propensities of nitroaniline regioisomers from polarograms when complemented with in silico binding energies of these regioisomer ligands with the receptor enzyme, assess their relative reactivities in unison on a quant. scaffold. This novel ternary approach unambiguously assesses the reactivity of the regioisomers of nitroaniline as 4-nitroaniline > 2-nitroaniline > 3-nitroaniline.
International Journal of Chemical Kinetics published new progress about Activation energy. 105752-04-3 belongs to class iodides-buliding-blocks, name is 4-Iodo-3-nitroaniline, and the molecular formula is C6H5IN2O2, Synthetic Route of 105752-04-3.
Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com